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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
RF center test
SYmmetry
x z
Basis set
O.cc-pVDZ....
O 0.0000000000 -.6007460000 0.0000000000
End of Basis Set
RF-Input
Reaction Field
80.0 3.6 7
End of RF_Input
Basis Set
H.cc-pVDZ....
H1 1.4325644592 0.6007460000 0.0000000000
End of Basis Set
WellInt
4
8.0 5.0 -1.5
8.0 3.5 -2.5
8.0 2.0 -4.5
8.0 1.4 -6.5
NoCD
End of input
&SCF &END
End of Input
&ALASKA &END
Show
End of input
&SLAPAF &END
Iterations
20
MaxStep
0.7
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="8.906490893241"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.208103836959"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.024175498789"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="1.037195254490"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.764579893676"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.099186814666"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.863766708341"/5
#>> 3
#> GRAD[0]="-0.079550643660"/6
#> GRAD[1]="0.030513508317"/6
#> GRAD[2]="0.033187591447"/6
#>> 4
#>> 6
#> POTNUC="9.236673286844"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.248733411605"/5
#>> 7
#> SCF_ITER="8"/8
#> E_SCF="-76.031487509980"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="1.013029170777"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.830947483155"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.034229096020"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.796718387135"/5
#>> 8
#> GRAD[0]="-0.012971474930"/6
#> GRAD[1]="0.005984095646"/6
#> GRAD[2]="0.006815188167"/6
#>> 9
#>> 11
#> POTNUC="9.458294634200"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.275984805676"/5
#>> 12
#> SCF_ITER="8"/8
#> E_SCF="-76.031176555744"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.960597223004"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.834697477279"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.120051549608"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.714645927671"/5
#>> 13
#> GRAD[0]="0.022421346410"/6
#> GRAD[1]="-0.014075504131"/6
#> GRAD[2]="-0.011387209583"/6
#>> 14
#>> 16
#> POTNUC="9.302698791785"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.256936135339"/5
#>> 17
#> SCF_ITER="7"/8
#> E_SCF="-76.031617389466"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="1.000004666200"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.850188266997"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.071369782377"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.778818484619"/5
#>> 18
#> GRAD[0]="-0.000970404146"/6
#> GRAD[1]="0.000696601358"/6
#> GRAD[2]="0.001057118992"/6
#>> 19
#>> 21
#> POTNUC="9.317609731539"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.258803653006"/5
#>> 22
#> SCF_ITER="7"/8
#> E_SCF="-76.031680184882"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.988451234518"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.849298101082"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.083904029175"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.765394071907"/5
#>> 23
#> GRAD[0]="0.000483713089"/6
#> GRAD[1]="-0.000541248549"/6
#> GRAD[2]="-0.000164681301"/6
#>> 24
#>> 26
#> POTNUC="9.314605828724"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.258467437518"/5
#>> 27
#> SCF_ITER="5"/8
#> E_SCF="-76.031682027826"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.987023465996"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.853305457465"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.087785572653"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.765519884812"/5
#>> 28
#> GRAD[0]="0.000079634385"/6
#> GRAD[1]="-0.000151939821"/6
#> GRAD[2]="-0.000037963285"/6
#>> 29
#> GEO_ITER="6"/8
#> POTNUC="9.313555621726"/6
#> SEWARD_MLTPL1X="0.061464807801"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.258349184777"/5
#> SCF_ITER="3"/8
#> E_SCF="-76.031682090228"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.986859887688"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.854882086160"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.088960695037"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.765921391123"/5
#>> 30
>>EOF
|
